4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine

C16H11N3OS — CID 17422663

IUPAC4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(CSc2ncnc3c2oc2ccccc23)nc1
InChIInChI=1S/C16H11N3OS/c1-2-7-13-12(6-1)14-15(20-13)16(19-10-18-14)21-9-11-5-3-4-8-17-11/h1-8,10H,9H2
InChIKeyMHXHGPZGYUJIAT-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.06
Rot. Bonds3

About 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine

4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 17422663) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID17422663
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC Name4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(CSc2ncnc3c2oc2ccccc23)nc1
InChIInChI=1S/C16H11N3OS/c1-2-7-13-12(6-1)14-15(20-13)16(19-10-18-14)21-9-11-5-3-4-8-17-11/h1-8,10H,9H2
InChIKeyMHXHGPZGYUJIAT-UHFFFAOYSA-N
XLogP4.06
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 3131853
4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 2158341
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 2158339
4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 2012833
4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 9381232
4-(2-morpholin-4-ylethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 17411074
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone
CID 9381228
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 2029081
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-methyl-N-propan-2-ylacetamide
CID 8665174
4-(4-methylphenyl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 2877182
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(phenylcarbamoyl)acetamide
CID 9385041
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide
CID 2017589

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine (CID 17422663) is 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(CSc2ncnc3c2oc2ccccc23)nc1.
What is the InChIKey of 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MHXHGPZGYUJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c1-2-7-13-12(6-1)14-15(20-13)16(19-10-18-14)21-9-11-5-3-4-8-17-11/h1-8,10H,9H2.
What are the key properties of 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 293.35 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 17422663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).